2'-[3-[1-benzyl-3-[[4-[[1-benzyl-1-methyl-2-[3-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]benzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium] diperchlorate

C82H80Cl2N4O8 — CID 158275963

About 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-1-methyl-2-[3-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]benzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium] diperchlorate

2'-[3-[1-benzyl-3-[[4-[[1-benzyl-1-methyl-2-[3-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]benzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium] diperchlorate (PubChem CID 158275963) has the molecular formula C82H80Cl2N4O8 and a molecular weight of 1320.47 g/mol. Its IUPAC name is 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-1-methyl-2-[3-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]benzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium] diperchlorate.

Molecular Properties

• Compound Name: 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-1-methyl-2-[3-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]benzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium] diperchlorate
• PubChem CID: 158275963
• Molecular Formula: C82H80Cl2N4O8
• Molecular Weight: 1320.47 g/mol
• Exact Mass: 1318.54
• IUPAC Name: 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-1-methyl-2-[3-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]benzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium] diperchlorate
• SMILES: C[N+]1=C(C=CC=C2N(Cc3ccc(CN4C(=CC=CC5=[N+](C)c6ccccc6C56CCCCC6)C(C)(Cc5ccccc5)c5c4ccc4ccccc54)cc3)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C2(CCCCC2)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C82H80N4.2ClHO4/c1-79(55-59-27-9-5-10-28-59)73(39-25-41-75-81(51-21-7-22-52-81)67-35-17-19-37-69(67)83(75)3)85(71-49-47-63-31-13-15-33-65(63)77(71)79)57-61-43-45-62(46-44-61)58-86-72-50-48-64-32-14-16-34-66(64)78(72)80(2,56-60-29-11-6-12-30-60)74(86)40-26-42-76-82(53-23-8-24-54-82)68-36-18-20-38-70(68)84(76)4;2*2-1(3,4)5/h5-6,9-20,25-50H,7-8,21-24,51-58H2,1-4H3;2*(H,2,3,4,5)/q+2;;/p-2
• InChIKey: GJPKZTYXULRACF-UHFFFAOYSA-L
• XLogP: 9.66
• TPSA: 196.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1320.47
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-1-methyl-2-[3-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]benzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium] diperchlorate?

The IUPAC name of 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-1-methyl-2-[3-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]benzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium] diperchlorate (CID 158275963) is 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-1-methyl-2-[3-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]benzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium] diperchlorate.

What is the SMILES notation for 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-1-methyl-2-[3-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]benzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium] diperchlorate?

The canonical SMILES for 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-1-methyl-2-[3-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]benzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium] diperchlorate is C[N+]1=C(C=CC=C2N(Cc3ccc(CN4C(=CC=CC5=[N+](C)c6ccccc6C56CCCCC6)C(C)(Cc5ccccc5)c5c4ccc4ccccc54)cc3)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C2(CCCCC2)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-1-methyl-2-[3-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]benzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium] diperchlorate?

The InChIKey is GJPKZTYXULRACF-UHFFFAOYSA-L. The full InChI is InChI=1S/C82H80N4.2ClHO4/c1-79(55-59-27-9-5-10-28-59)73(39-25-41-75-81(51-21-7-22-52-81)67-35-17-19-37-69(67)83(75)3)85(71-49-47-63-31-13-15-33-65(63)77(71)79)57-61-43-45-62(46-44-61)58-86-72-50-48-64-32-14-16-34-66(64)78(72)80(2,56-60-29-11-6-12-30-60)74(86)40-26-42-76-82(53-23-8-24-54-82)68-36-18-20-38-70(68)84(76)4;2*2-1(3,4)5/h5-6,9-20,25-50H,7-8,21-24,51-58H2,1-4H3;2*(H,2,3,4,5)/q+2;;/p-2.

What are the key properties of 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-1-methyl-2-[3-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]benzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium] diperchlorate?

2'-[3-[1-benzyl-3-[[4-[[1-benzyl-1-methyl-2-[3-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]benzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium] diperchlorate has a molecular weight of 1320.47 g/mol, XLogP of 9.66, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-1-methyl-2-[3-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]benzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium] diperchlorate is sourced from PubChem (CID 158275963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).